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All results from a given calculation for CHBr2 (dibromomethyl radical)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-5183.543854
Energy at 298.15K 
HF Energy-5183.142189
Nuclear repulsion energy336.133320
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
A' 3249 3100 0.88      
A' 627 599 7.10      
A' 441 421 26.97      
A' 189 180 0.13      
A" 1229 1173 65.19      
A" 794 758 104.39      

Unscaled Zero Point Vibrational Energy (zpe) 3264.8 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3115.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-311G**
ABC
1.28007 0.04053 0.03932

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.830 0.000
H2 -0.471 1.801 0.000
Br3 0.006 -0.097 1.623
Br4 0.006 -0.097 -1.623

Atom - Atom Distances (Å)
  C1 H2 Br3 Br4
C11.08231.86891.8689
H21.08232.54262.5426
Br31.86892.54263.2460
Br41.86892.54263.2460

picture of dibromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 116.428 H2 C1 Br4 116.428
Br3 C1 Br4 120.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability